MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00321449

Type: Tautomer
Formula: C₁₆H₁₇N₃

SMILES:

[nH]1c2c(nc1CCc1ccc(N)cc1)cc(cc2)C

InChI:

InChI=1/C16H17N3/c1-11-2-8-14-15(10-11)19-16(18-14)9-5-12-3-6-13(17)7-4-12/h2-4,6-8,10H,5,9,17H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0557 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -3.6956	SlogP: 3.23866	Reactive groups: 0

Topological Properties
Globularity: 0.022312	Sterimol/B1: 2.41011	Sterimol/B2: 2.53089	Sterimol/B3: 3.44575
Sterimol/B4: 5.4447	Sterimol/L: 17.5987

Surface and Volume Properties
Accessible surface: 522.549	Positive charged surface: 339.609	Negative charged surface: 182.939	Volume: 258.75
Hydrophobic surface: 415.127	Hydrophilic surface: 107.422

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00321448
ASINEX-ZINC04243969